potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate

C128H153ClKN21O23S9 — CID 161205271

About potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate

potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate (PubChem CID 161205271) has the molecular formula C128H153ClKN21O23S9 and a molecular weight of 2716.91 g/mol. Its IUPAC name is potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate
• PubChem CID: 161205271
• Molecular Formula: C128H153ClKN21O23S9
• Molecular Weight: 2716.91 g/mol
• Exact Mass: 2713.83
• IUPAC Name: potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate
• SMILES: CC(=O)SC1CC2(C1)CC(N(C)c1ncnc3c1ccn3S(=O)(=O)c1ccc(C)cc1)C2.CC(=O)[S-].CC(C)(C)OC(=O)NC1CC2(CC(O)C2)C1.CNC1CC2(CC(O)C2)C1.Cc1ccc(S(=O)(=O)OC2CC3(C2)CC(N(C)c2ncnc4c2ccn4S(=O)(=O)c2ccc(C)cc2)C3)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC5(C4)CC(S(=O)(=O)O)C5)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC5(CC(O)C5)C4)ncnc32)cc1.[K+]
• InChI: InChI=1S/C28H30N4O5S2.C23H26N4O3S2.C21H24N4O5S2.C21H24N4O3S.C13H10ClN3O2S.C12H21NO3.C8H15NO.C2H4OS.K/c1-19-4-8-23(9-5-19)38(33,34)32-13-12-25-26(29-18-30-27(25)32)31(3)21-14-28(15-21)16-22(17-28)37-39(35,36)24-10-6-20(2)7-11-24;1-15-4-6-19(7-5-15)32(29,30)27-9-8-20-21(24-14-25-22(20)27)26(3)17-10-23(11-17)12-18(13-23)31-16(2)28;1-14-3-5-16(6-4-14)31(26,27)25-8-7-18-19(22-13-23-20(18)25)24(2)15-9-21(10-15)11-17(12-21)32(28,29)30;1-14-3-5-17(6-4-14)29(27,28)25-8-7-18-19(22-13-23-20(18)25)24(2)15-9-21(10-15)11-16(26)12-21;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-11(2,3)16-10(15)13-8-4-12(5-8)6-9(14)7-12;1-9-6-2-8(3-6)4-7(10)5-8;1-2(3)4;/h4-13,18,21-22H,14-17H2,1-3H3;4-9,14,17-18H,10-13H2,1-3H3;3-8,13,15,17H,9-12H2,1-2H3,(H,28,29,30);3-8,13,15-16,26H,9-12H2,1-2H3;2-8H,1H3;8-9,14H,4-7H2,1-3H3,(H,13,15);6-7,9-10H,2-5H2,1H3;1H3,(H,3,4);/q;;;;;;;;+1/p-1
• InChIKey: UVMXJMJHKGHCKT-UHFFFAOYSA-M
• XLogP: 15.81
• TPSA: 580.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 25
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2716.91
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate?

The IUPAC name of potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate (CID 161205271) is potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate?

The canonical SMILES for potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate is CC(=O)SC1CC2(C1)CC(N(C)c1ncnc3c1ccn3S(=O)(=O)c1ccc(C)cc1)C2.CC(=O)[S-].CC(C)(C)OC(=O)NC1CC2(CC(O)C2)C1.CNC1CC2(CC(O)C2)C1.Cc1ccc(S(=O)(=O)OC2CC3(C2)CC(N(C)c2ncnc4c2ccn4S(=O)(=O)c2ccc(C)cc2)C3)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC5(C4)CC(S(=O)(=O)O)C5)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC5(CC(O)C5)C4)ncnc32)cc1.[K+].

What is the InChIKey of potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate?

The InChIKey is UVMXJMJHKGHCKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30N4O5S2.C23H26N4O3S2.C21H24N4O5S2.C21H24N4O3S.C13H10ClN3O2S.C12H21NO3.C8H15NO.C2H4OS.K/c1-19-4-8-23(9-5-19)38(33,34)32-13-12-25-26(29-18-30-27(25)32)31(3)21-14-28(15-21)16-22(17-28)37-39(35,36)24-10-6-20(2)7-11-24;1-15-4-6-19(7-5-15)32(29,30)27-9-8-20-21(24-14-25-22(20)27)26(3)17-10-23(11-17)12-18(13-23)31-16(2)28;1-14-3-5-16(6-4-14)31(26,27)25-8-7-18-19(22-13-23-20(18)25)24(2)15-9-21(10-15)11-17(12-21)32(28,29)30;1-14-3-5-17(6-4-14)29(27,28)25-8-7-18-19(22-13-23-20(18)25)24(2)15-9-21(10-15)11-16(26)12-21;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-11(2,3)16-10(15)13-8-4-12(5-8)6-9(14)7-12;1-9-6-2-8(3-6)4-7(10)5-8;1-2(3)4;/h4-13,18,21-22H,14-17H2,1-3H3;4-9,14,17-18H,10-13H2,1-3H3;3-8,13,15,17H,9-12H2,1-2H3,(H,28,29,30);3-8,13,15-16,26H,9-12H2,1-2H3;2-8H,1H3;8-9,14H,4-7H2,1-3H3,(H,13,15);6-7,9-10H,2-5H2,1H3;1H3,(H,3,4);/q;;;;;;;;+1/p-1.

What are the key properties of potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate?

potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 2716.91 g/mol, XLogP of 15.81, 25 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethanethioate;6-(methylamino)spiro[3.3]heptan-2-ol;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptane-2-sulfonic acid;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-ol;S-[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 161205271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).